GENERAL INFO

Title: 000274965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11N3O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -740.560693113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7255 -3.3029 0.9198 6.6736

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6400 -87.8409 -105.4519 -11.9058 -0.2780 3.6203

JOB |

Energies

Energy Value Units
SCF Done: -740.560697880 Eh
Zero-point correction 0.217055 Eh
Thermal correction to Energy 0.230874 Eh
Thermal correction to Enthalpy 0.231819 Eh
Thermal correction to Gibbs Free Energy 0.177597 Eh
Sum of electronic and zero-point Energies -740.343643 Eh
Sum of electronic and thermal Energies -740.329824 Eh
Sum of electronic and thermal Enthalpies -740.328879 Eh
Sum of electronic and thermal Free Energies -740.383101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7927 -3.2010 0.8568 6.6735

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9624 -87.3032 -105.2843 -12.2348 -0.4425 3.8202

Report data Creative Commons License
This HTML file Creative Commons License